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Structural Insights into the Design of Nonpeptidic Isothiazolidi - Containing Inhibitors of Protein Tyrosine Phosphatase 1B
Analyse Structural Insights into the Design of Nonpeptidic Isothiazolidi - Containing… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2CNH
- Type
- protein
- Length
- 296 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.8
- Source
- HOMO SAPIENS
- Molecule
- Tyrosine-protein phosphatase non-receptor type 1
- EC
- 3.1.3.48
- UniProt
- P18031
- Ligands
- IZB, CA
- Pockets
- 1 · best druggability 0.40
Structure
x-ray diffraction · resolution 1.8 · 1 distinct chain · 36% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) | protein | 296 | 36% helix, 20% strand | P18031 |
Ligands and binding sites
- IZB · N-[(1S)-1-(1H-benzimidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide · ligand · chains A
- CA · Calcium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 62 | 0.40 | 0.80 | 17 | empty |
Compared structures
- 2CNH · Structural insights into the design of nonpeptidic isothiazolidinone- containing… · the same entry in another collection · chain A against A, TM-score 1.00
- P18031 · AlphaFold monomer V2.0 prediction for tyrosine-protein phosphatase non-receptor type 1… · a predicted model of the same protein · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P18031
- Elsewhere: RCSB PDB 2CNH · PDBe 2CNH · UniProt P18031
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